4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline

C13H14ClNS — CID 43528420

IUPAC4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline
SMILESCN(Cc1ccsc1)c1ccc(CCl)cc1
InChIInChI=1S/C13H14ClNS/c1-15(9-12-6-7-16-10-12)13-4-2-11(8-14)3-5-13/h2-7,10H,8-9H2,1H3
InChIKeyCLARNUQKRILBGL-UHFFFAOYSA-N
MW251.78 g/mol
LogP4.12
Rot. Bonds4

About 4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline

4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline (PubChem CID 43528420) has the molecular formula C13H14ClNS and a molecular weight of 251.78 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline
PubChem CID43528420
Molecular FormulaC13H14ClNS
Molecular Weight251.78 g/mol
Exact Mass251.05
IUPAC Name4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline
SMILESCN(Cc1ccsc1)c1ccc(CCl)cc1
InChIInChI=1S/C13H14ClNS/c1-15(9-12-6-7-16-10-12)13-4-2-11(8-14)3-5-13/h2-7,10H,8-9H2,1H3
InChIKeyCLARNUQKRILBGL-UHFFFAOYSA-N
XLogP4.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 55236410
4-[(1S)-1-aminopropyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 114066032
N-[(4-bromophenyl)methyl]-4-(chloromethyl)-N-methylaniline
CID 63540991
5-(chloromethyl)-N,3-dimethyl-N-(thiophen-3-ylmethyl)pyridin-2-amine
CID 80628754
4-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methylaniline
CID 28946499
[2-methyl-4-[methyl(thiophen-3-ylmethyl)amino]phenyl]methanol
CID 62134695
5-[methyl(thiophen-3-ylmethyl)amino]pyridine-2-carboxylic acid
CID 115490786
4-(chloromethyl)-N-(thiophen-3-ylmethyl)aniline
CID 65025400
3-fluoro-N-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 106530794
2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81148615
2-chloro-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 43528045
5-bromo-N-methyl-N-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 64622630

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline (CID 43528420) is 4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline is CN(Cc1ccsc1)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is CLARNUQKRILBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNS/c1-15(9-12-6-7-16-10-12)13-4-2-11(8-14)3-5-13/h2-7,10H,8-9H2,1H3.
What are the key properties of 4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline?
4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 251.78 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 43528420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).